(2S)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-methylpentanoic acid

• ChemBase编号: 201397
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C21H23NO6/c1-10(2)5-16(20(24)25)22-19(23)7-15-12(4)14-6-13-11(3)9-27-17(13)8-18(14)28-21(15)26/h6,8-10,16H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: UHYNCVMESAJNRK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-4-methylpentanoic acid

登记号

• PubChem SID: 164257307
• PubChem CID: 1759793

理论计算性质

• Acid pKa: 3.5536878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0527614
• LogD (pH = 7.4): -0.36587897
• Log P: 2.9927676
• 摩尔折射率: 101.3074 cm^3
• 极化性: 40.15177 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds